propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C31H37ClF2N7O6P — CID 142303892

About propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 142303892) has the molecular formula C31H37ClF2N7O6P and a molecular weight of 708.10 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 142303892
• Molecular Formula: C31H37ClF2N7O6P
• Molecular Weight: 708.10 g/mol
• Exact Mass: 707.22
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(F)cc4)nc(Cl)nc32)C(F)C1(C)CCN)Oc1ccccc1
• InChI: InChI=1S/C31H37ClF2N7O6P/c1-18(2)45-29(42)19(3)40-48(43,47-22-8-6-5-7-9-22)44-16-23-31(4,14-15-35)25(34)28(46-23)41-17-36-24-26(38-30(32)39-27(24)41)37-21-12-10-20(33)11-13-21/h5-13,17-19,23,25,28H,14-16,35H2,1-4H3,(H,40,43)(H,37,38,39)/t19-,23+,25?,28+,31?,48?/m0/s1
• InChIKey: UZQSRCRZYBWFOY-PCDKOTMQSA-N
• XLogP: 6.09
• TPSA: 164.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.10
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 142303892) is propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(F)cc4)nc(Cl)nc32)C(F)C1(C)CCN)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is UZQSRCRZYBWFOY-PCDKOTMQSA-N. The full InChI is InChI=1S/C31H37ClF2N7O6P/c1-18(2)45-29(42)19(3)40-48(43,47-22-8-6-5-7-9-22)44-16-23-31(4,14-15-35)25(34)28(46-23)41-17-36-24-26(38-30(32)39-27(24)41)37-21-12-10-20(33)11-13-21/h5-13,17-19,23,25,28H,14-16,35H2,1-4H3,(H,40,43)(H,37,38,39)/t19-,23+,25?,28+,31?,48?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 708.10 g/mol, XLogP of 6.09, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,5R)-3-(2-aminoethyl)-5-[2-chloro-6-(4-fluoroanilino)purin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 142303892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).